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Search term: MF = 'C_{16}H_{20}O_{3}S'
ChemSpider 2D Image | 8-[(4-Methylphenyl)sulfonyl]-4-oxatricyclo[5.2.1.0~2,6~]decane | C16H20O3S

8-[(4-Methylphenyl)sulfonyl]-4-oxatricyclo[5.2.1.02,6]decane

  • Molecular FormulaC16H20O3S
  • Average mass292.393 Da
  • Monoisotopic mass292.113312 Da
  • ChemSpider ID305303

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,7-Methanoisobenzofuran, octahydro-5-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
8-[(4-Methylphenyl)sulfonyl]-4-oxatricyclo[5.2.1.02,6]decan [German] [ACD/IUPAC Name]
8-[(4-Methylphenyl)sulfonyl]-4-oxatricyclo[5.2.1.02,6]decane [ACD/IUPAC Name]
8-[(4-Méthylphényl)sulfonyl]-4-oxatricyclo[5.2.1.02,6]décane [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS130257 [DBID]
AIDS-130257 [DBID]
NSC401188 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 474.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 240.7±28.7 °C
Index of Refraction: 1.575
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.95
ACD/KOC (pH 5.5): 712.99
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.95
ACD/KOC (pH 7.4): 712.99
Polar Surface Area: 52 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 234.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-007  (Modified Grain method)
    Subcooled liquid VP: 8.44E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  240.7
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.258 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.864E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3157
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4575
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00113 Pa (8.44E-006 mm Hg)
  Log Koa (Koawin est  ): 9.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.000535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0878 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7017 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2841
      Log Koc:  3.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.880 (BCF = 7.577)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.946E+005  hours   (3.311E+004 days)
    Half-Life from Model Lake : 8.668E+006  hours   (3.612E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0128          6.81         1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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